N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 467011
• 分子式: C19H19F3N2O
• 平均质量: 348.3621696
• 单一同位素质量: 348.1449479
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)cc2c(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCCC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O/c1-24(12-14-7-2-4-8-16(14)19(20,21)22)18(25)15-10-13-6-3-5-9-17(13)23-11-15/h2,4,7-8,10-11H,3,5-6,9,12H2,1H3
• InChIKey: KPHXJGQMUFCJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-methyl-N-[2-(trifluoromethyl)benzyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.3
• LOG S: -4.56
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 90.4176 cm^3
• 极化性: 33.047657 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9393015
• LogD (pH = 7.4): 3.9814901
• Log P: 3.9820576